4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase编号: 333928
• 分子式: C20H35N5
• 平均质量: 345.5254
• 单一同位素质量: 345.28924615
• SMILES: n1c(nccc1CN1CCC(C(N2CCN(CC2)C)C)CC1)C(C)C
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)Cc1ccnc(n1)C(C)C)C
• InChI: InChI=1S/C20H35N5/c1-16(2)20-21-8-5-19(22-20)15-24-9-6-18(7-10-24)17(3)25-13-11-23(4)12-14-25/h5,8,16-18H,6-7,9-15H2,1-4H3
• InChIKey: PRXSWGYNMVXVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-({4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl}methyl)pyrimidine
• 别名: 2-isopropyl-4-({4-[1-(4-methyl-1-piperazinyl)ethyl]-1-piperidinyl}methyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5020316
• LogD (pH = 7.4): 0.21015343
• Log P: 2.5317295
• 摩尔折射率: 105.3066 cm^3
• 极化性: 41.065426 Å^3
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.27
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 5